CAS RN: 1207989-09-0
LGD-6972
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1207989-09-0
- Purity/Analytical Methods: >99.0%
1207989-09-0 / 2-[[4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
LGD-6972 | MB-11262 | 6IJ842I0Z2
Basic Information
CAS
1207989-09-0
Multi CAS
Yes
Molecular Formula
C43H46N2O5S
Molecular Weight
702.900000
Exact Mass
702.312744
SMILES
CC1=CC(=C(C(=C1)C)C2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=C(C=C3)C(=O)NCCS(=O)(=O)O)C4=CC=C(C=C4)C5=CC=C(C=C5)C(C)(C)C)C
InChI
InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1
InChIKey
HKJMCBYPVCGZFB-LDLOPFEMSA-N
Synonyms
LGD-6972
MB-11262
6IJ842I0Z2
Ethanesulfonic acid, 2-((4-((2R)-2-(4'-(1,1-dimethylethyl)(1,1'-biphenyl)-4-yl)-3-oxo-3-((2',4',6'-trimethyl(1,1'-biphenyl)-4-yl)amino)propyl)benzoyl)amino)-
Ethanesulfonic acid, 2-[[4-[(2R)-2-[4'-(1,1-dimethylethyl)[1,1'-biphenyl]-4-yl]-3-oxo-3-[(2',4',6'-trimethyl[1,1'-biphenyl]-4-yl)amino]propyl]benzoyl]amino]-
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
30
Fraction Csp3
0.26
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
3
Molar refractivity
206.93
TPSA
112.57
LogP / Solubility
WLOGP
8.83
MLOGP
7.83
XLogP3
8.9
Consensus LogP
8.52
Log S (ESOL)
-9.47
Class (ESOL)
Insoluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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